REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p25_1_A DATA FIRST_RESID 2 DATA SEQUENCE FFKEIHHVAI NASNYQATKN FYVEKLGFEV LRENHRPEKN DIKLDLKLGS DATA SEQUENCE QELEIFISDQ FPARPSYPEA LGLRHLAFKV EHIEEVIAFL NEQGIETEPL DATA SEQUENCE RVDDFTGKKX TFFFDPDGLP LELHE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.393 175.800 -0.678 0.000 0.967 2 F CA 0.000 57.684 58.000 -0.527 0.000 1.383 2 F CB 0.000 38.460 39.000 -0.899 0.000 1.145 3 F N 1.588 121.645 119.950 0.178 0.000 2.735 3 F HA 0.286 4.813 4.527 -0.000 0.000 0.304 3 F C 1.669 177.502 175.800 0.055 0.000 1.119 3 F CA -0.304 57.753 58.000 0.096 0.000 1.280 3 F CB -0.052 38.992 39.000 0.073 0.000 0.994 3 F HN -0.105 nan 8.300 nan 0.000 0.520 4 K N 0.500 120.985 120.400 0.141 0.000 2.296 4 K HA -0.012 4.308 4.320 -0.000 0.000 0.200 4 K C 0.421 177.066 176.600 0.075 0.000 1.048 4 K CA 0.797 57.140 56.287 0.094 0.000 0.966 4 K CB 0.397 32.931 32.500 0.056 0.000 0.754 4 K HN 0.312 nan 8.250 nan 0.000 0.466 5 E N 1.392 121.637 120.200 0.075 0.000 2.218 5 E HA 0.261 4.611 4.350 -0.000 0.000 0.263 5 E C -1.127 175.518 176.600 0.074 0.000 0.879 5 E CA -0.717 55.721 56.400 0.063 0.000 0.762 5 E CB 1.234 30.966 29.700 0.054 0.000 1.166 5 E HN 0.182 nan 8.360 nan 0.000 0.415 6 I N 5.037 125.645 120.570 0.064 0.000 2.471 6 I HA -0.004 4.166 4.170 -0.000 0.000 0.286 6 I C 1.566 177.735 176.117 0.086 0.000 1.079 6 I CA -0.194 61.143 61.300 0.063 0.000 1.398 6 I CB 0.699 38.724 38.000 0.042 0.000 1.403 6 I HN 0.697 nan 8.210 nan 0.000 0.530 7 H N 6.925 125.994 119.070 -0.001 0.000 2.343 7 H HA 0.006 4.562 4.556 0.000 0.000 0.303 7 H C -0.156 175.257 175.328 0.142 0.000 1.068 7 H CA 1.535 57.617 56.048 0.056 0.000 1.359 7 H CB 0.438 30.231 29.762 0.053 0.000 1.402 7 H HN 0.829 nan 8.280 nan 0.000 0.515 8 H N -3.361 115.822 119.070 0.188 0.000 2.950 8 H HA 0.486 5.042 4.556 -0.000 0.000 0.307 8 H C -1.821 173.565 175.328 0.098 0.000 1.403 8 H CA -0.860 55.258 56.048 0.116 0.000 1.145 8 H CB 0.864 30.716 29.762 0.150 0.000 1.844 8 H HN -0.095 nan 8.280 nan 0.000 0.515 9 V N 0.649 120.689 119.914 0.209 0.000 2.555 9 V HA 0.800 4.920 4.120 -0.000 0.000 0.302 9 V C 0.034 176.262 176.094 0.224 0.000 1.038 9 V CA -0.166 62.212 62.300 0.129 0.000 0.887 9 V CB 1.275 33.131 31.823 0.055 0.000 0.991 9 V HN 1.107 nan 8.190 nan 0.000 0.434 10 A N 5.754 128.706 122.820 0.219 0.000 2.324 10 A HA 0.929 5.249 4.320 -0.000 0.000 0.330 10 A C -0.809 176.836 177.584 0.101 0.000 1.165 10 A CA -0.488 51.687 52.037 0.230 0.000 0.813 10 A CB 0.734 19.958 19.000 0.373 0.000 1.197 10 A HN 0.750 nan 8.150 nan 0.000 0.484 11 I N 1.646 122.262 120.570 0.077 0.000 2.647 11 I HA 0.281 4.451 4.170 -0.000 0.000 0.295 11 I C -0.932 175.192 176.117 0.011 0.000 1.078 11 I CA -0.861 60.433 61.300 -0.010 0.000 1.048 11 I CB 2.448 40.393 38.000 -0.092 0.000 1.239 11 I HN 0.553 nan 8.210 nan 0.000 0.421 12 N N 4.420 123.040 118.700 -0.132 0.000 2.419 12 N HA 0.710 5.450 4.740 -0.000 0.000 0.277 12 N C -0.853 174.607 175.510 -0.084 0.000 1.006 12 N CA -0.318 52.548 53.050 -0.307 0.000 0.923 12 N CB 2.066 39.922 38.487 -1.050 0.000 1.140 12 N HN 0.684 nan 8.380 nan 0.000 0.488 13 A N 0.513 123.421 122.820 0.145 0.000 2.423 13 A HA 0.581 4.901 4.320 -0.000 0.000 0.304 13 A C 0.807 178.572 177.584 0.301 0.000 1.104 13 A CA -0.513 51.637 52.037 0.188 0.000 0.757 13 A CB 0.884 19.973 19.000 0.149 0.000 1.313 13 A HN 0.563 nan 8.150 nan 0.000 0.423 14 S N 0.219 116.045 115.700 0.211 0.000 2.483 14 S HA 0.115 4.585 4.470 -0.000 0.000 0.221 14 S C 0.469 175.149 174.600 0.132 0.000 1.030 14 S CA 0.436 58.745 58.200 0.182 0.000 0.925 14 S CB -0.081 63.198 63.200 0.132 0.000 0.795 14 S HN 0.749 nan 8.310 nan 0.000 0.511 15 N N -0.621 118.159 118.700 0.132 0.000 2.310 15 N HA 0.195 4.935 4.740 -0.000 0.000 0.292 15 N C -0.395 175.211 175.510 0.160 0.000 1.049 15 N CA -0.426 52.702 53.050 0.129 0.000 0.849 15 N CB 1.550 40.097 38.487 0.099 0.000 1.532 15 N HN 0.115 nan 8.380 nan 0.000 0.479 16 Y N 3.419 123.749 120.300 0.050 0.000 2.133 16 Y HA -0.173 4.377 4.550 0.000 0.000 0.287 16 Y C 2.312 178.258 175.900 0.077 0.000 1.134 16 Y CA 2.085 60.215 58.100 0.051 0.000 1.133 16 Y CB 0.150 38.622 38.460 0.019 0.000 0.987 16 Y HN 0.646 nan 8.280 nan 0.000 0.502 17 Q N 0.677 120.560 119.800 0.138 0.000 2.124 17 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 17 Q C 2.298 178.307 176.000 0.015 0.000 0.977 17 Q CA 1.782 57.608 55.803 0.038 0.000 0.850 17 Q CB -0.746 28.066 28.738 0.123 0.000 0.901 17 Q HN 0.568 nan 8.270 nan 0.000 0.429 18 A N -0.879 121.976 122.820 0.058 0.000 1.908 18 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 18 A C 2.274 179.928 177.584 0.115 0.000 1.181 18 A CA 2.070 54.155 52.037 0.080 0.000 0.627 18 A CB -0.986 18.058 19.000 0.074 0.000 0.818 18 A HN 0.472 nan 8.150 nan 0.000 0.445 19 T N -0.054 114.557 114.554 0.094 0.000 2.737 19 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 19 T C 1.982 176.784 174.700 0.169 0.000 1.038 19 T CA 1.424 63.641 62.100 0.195 0.000 1.144 19 T CB -0.126 68.800 68.868 0.096 0.000 0.866 19 T HN 0.337 nan 8.240 nan 0.000 0.434 20 K N 1.445 121.808 120.400 -0.061 0.000 2.057 20 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 20 K C 2.213 178.849 176.600 0.059 0.000 1.049 20 K CA 1.202 57.458 56.287 -0.053 0.000 0.931 20 K CB -0.721 31.651 32.500 -0.213 0.000 0.714 20 K HN 0.279 nan 8.250 nan 0.000 0.440 21 N N 0.305 119.045 118.700 0.067 0.000 2.120 21 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 21 N C 1.624 177.204 175.510 0.118 0.000 1.024 21 N CA 1.187 54.287 53.050 0.083 0.000 0.852 21 N CB -0.162 38.375 38.487 0.084 0.000 1.003 21 N HN 0.134 nan 8.380 nan 0.000 0.424 22 F N -0.685 119.264 119.950 -0.001 0.000 2.104 22 F HA 0.053 4.580 4.527 -0.000 0.000 0.288 22 F C 1.576 177.336 175.800 -0.066 0.000 1.107 22 F CA 1.129 59.082 58.000 -0.078 0.000 1.208 22 F CB -0.479 38.410 39.000 -0.184 0.000 1.033 22 F HN 0.019 nan 8.300 nan 0.000 0.478 23 Y N -0.461 120.034 120.300 0.324 0.000 2.220 23 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 23 Y C 2.300 178.335 175.900 0.226 0.000 1.129 23 Y CA 1.519 59.764 58.100 0.243 0.000 1.161 23 Y CB -0.795 37.757 38.460 0.154 0.000 0.997 23 Y HN -0.091 nan 8.280 nan 0.000 0.522 24 V N -0.550 119.538 119.914 0.290 0.000 2.341 24 V HA -0.122 3.998 4.120 -0.000 0.000 0.240 24 V C 2.084 178.255 176.094 0.128 0.000 1.035 24 V CA 1.537 63.964 62.300 0.212 0.000 1.033 24 V CB -0.350 31.556 31.823 0.137 0.000 0.678 24 V HN 0.231 nan 8.190 nan 0.000 0.464 25 E N 0.578 120.826 120.200 0.080 0.000 2.072 25 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 25 E C 2.134 178.747 176.600 0.020 0.000 0.982 25 E CA 1.155 57.581 56.400 0.042 0.000 0.803 25 E CB -0.080 29.637 29.700 0.028 0.000 0.755 25 E HN 0.580 nan 8.360 nan 0.000 0.453 26 K N -0.117 120.262 120.400 -0.036 0.000 2.121 26 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 26 K C 1.969 178.572 176.600 0.006 0.000 1.041 26 K CA 0.196 56.430 56.287 -0.088 0.000 0.969 26 K CB 0.033 32.359 32.500 -0.288 0.000 0.799 26 K HN -0.063 nan 8.250 nan 0.000 0.456 27 L N 0.271 121.441 121.223 -0.089 0.000 2.395 27 L HA 0.091 4.431 4.340 -0.000 0.000 0.218 27 L C 1.137 177.983 176.870 -0.039 0.000 1.130 27 L CA 1.450 56.270 54.840 -0.034 0.000 0.826 27 L CB -0.612 41.506 42.059 0.098 0.000 0.941 27 L HN 0.569 nan 8.230 nan 0.000 0.451 28 G N -1.699 107.121 108.800 0.034 0.000 2.137 28 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.237 28 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.237 28 G C 0.311 175.175 174.900 -0.060 0.000 1.002 28 G CA -0.208 44.871 45.100 -0.034 0.000 0.702 28 G HN 0.180 nan 8.290 nan 0.000 0.515 29 F N 1.066 121.044 119.950 0.046 0.000 2.506 29 F HA 0.447 4.974 4.527 0.000 0.000 0.351 29 F C 1.213 177.041 175.800 0.047 0.000 1.136 29 F CA 0.276 58.315 58.000 0.066 0.000 1.298 29 F CB 0.604 39.678 39.000 0.124 0.000 1.145 29 F HN 0.162 nan 8.300 nan 0.000 0.593 30 E N 0.775 121.102 120.200 0.212 0.000 2.214 30 E HA 0.385 4.735 4.350 -0.000 0.000 0.274 30 E C -1.079 175.602 176.600 0.136 0.000 0.977 30 E CA -0.981 55.498 56.400 0.131 0.000 0.827 30 E CB 1.896 31.639 29.700 0.072 0.000 1.130 30 E HN 0.214 nan 8.360 nan 0.000 0.394 31 V N 3.744 123.716 119.914 0.096 0.000 2.521 31 V HA -0.068 4.052 4.120 -0.000 0.000 0.286 31 V C 0.770 176.899 176.094 0.058 0.000 1.034 31 V CA 0.381 62.725 62.300 0.074 0.000 1.045 31 V CB 0.825 32.689 31.823 0.068 0.000 0.974 31 V HN 0.652 nan 8.190 nan 0.000 0.480 32 L N 5.838 127.088 121.223 0.045 0.000 2.189 32 L HA 0.325 4.665 4.340 -0.000 0.000 0.199 32 L C 1.023 177.906 176.870 0.021 0.000 1.074 32 L CA 1.232 56.090 54.840 0.030 0.000 0.783 32 L CB -0.057 42.014 42.059 0.021 0.000 0.955 32 L HN 0.842 nan 8.230 nan 0.000 0.460 33 R N -0.614 119.893 120.500 0.011 0.000 2.680 33 R HA 0.548 4.888 4.340 -0.000 0.000 0.269 33 R C -1.249 175.062 176.300 0.019 0.000 1.026 33 R CA -0.727 55.380 56.100 0.012 0.000 0.889 33 R CB 1.261 31.561 30.300 0.001 0.000 1.241 33 R HN 0.026 nan 8.270 nan 0.000 0.463 34 E N 2.029 122.255 120.200 0.044 0.000 2.263 34 E HA 0.373 4.723 4.350 -0.000 0.000 0.268 34 E C -1.501 175.159 176.600 0.098 0.000 0.884 34 E CA -0.799 55.654 56.400 0.089 0.000 0.766 34 E CB 1.751 31.547 29.700 0.160 0.000 1.196 34 E HN 0.661 nan 8.360 nan 0.000 0.416 35 N N 2.378 121.156 118.700 0.130 0.000 2.308 35 N HA 0.245 4.985 4.740 -0.000 0.000 0.283 35 N C -1.517 174.154 175.510 0.269 0.000 1.105 35 N CA -0.606 52.532 53.050 0.146 0.000 0.840 35 N CB 1.663 40.185 38.487 0.059 0.000 1.633 35 N HN 0.510 nan 8.380 nan 0.000 0.476 36 H N 1.234 120.297 119.070 -0.012 0.000 2.517 36 H HA 0.325 4.881 4.556 -0.000 0.000 0.317 36 H C -0.129 175.202 175.328 0.005 0.000 1.080 36 H CA -0.431 55.611 56.048 -0.011 0.000 1.301 36 H CB 1.633 31.376 29.762 -0.032 0.000 1.425 36 H HN 0.146 nan 8.280 nan 0.000 0.471 37 R N 4.629 125.199 120.500 0.116 0.000 2.280 37 R HA 0.117 4.457 4.340 -0.000 0.000 0.326 37 R C -1.794 174.545 176.300 0.064 0.000 1.080 37 R CA -1.690 54.463 56.100 0.087 0.000 1.002 37 R CB 0.957 31.317 30.300 0.100 0.000 1.136 37 R HN 0.551 nan 8.270 nan 0.000 0.509 38 P HA -0.199 nan 4.420 nan 0.000 0.217 38 P C 0.845 178.159 177.300 0.023 0.000 1.150 38 P CA 1.131 64.253 63.100 0.036 0.000 0.832 38 P CB 0.518 32.237 31.700 0.031 0.000 0.787 39 E N 0.345 120.561 120.200 0.027 0.000 2.209 39 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 39 E C 1.755 178.366 176.600 0.017 0.000 0.993 39 E CA 1.358 57.770 56.400 0.021 0.000 0.819 39 E CB -0.374 29.342 29.700 0.026 0.000 0.745 39 E HN 0.194 nan 8.360 nan 0.000 0.477 40 K N 0.020 120.435 120.400 0.025 0.000 2.355 40 K HA 0.082 4.402 4.320 -0.000 0.000 0.198 40 K C -0.388 176.209 176.600 -0.005 0.000 1.039 40 K CA 0.070 56.373 56.287 0.027 0.000 1.075 40 K CB 0.332 32.874 32.500 0.070 0.000 0.870 40 K HN 0.122 nan 8.250 nan 0.000 0.540 41 N N 2.001 120.680 118.700 -0.036 0.000 2.439 41 N HA 0.073 4.813 4.740 -0.000 0.000 0.249 41 N C -1.141 174.343 175.510 -0.043 0.000 1.003 41 N CA -0.280 52.757 53.050 -0.023 0.000 0.942 41 N CB 1.078 39.546 38.487 -0.032 0.000 1.115 41 N HN -0.021 nan 8.380 nan 0.000 0.505 42 D N 0.703 121.099 120.400 -0.006 0.000 2.752 42 D HA 0.507 5.147 4.640 -0.000 0.000 0.313 42 D C -0.792 175.488 176.300 -0.032 0.000 1.225 42 D CA -0.626 53.373 54.000 -0.002 0.000 0.976 42 D CB 0.697 41.563 40.800 0.109 0.000 1.443 42 D HN 0.388 nan 8.370 nan 0.000 0.515 43 I N -0.518 120.028 120.570 -0.040 0.000 2.433 43 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 43 I C -0.229 175.873 176.117 -0.025 0.000 1.001 43 I CA -0.931 60.309 61.300 -0.099 0.000 1.119 43 I CB 1.895 39.770 38.000 -0.208 0.000 1.289 43 I HN 0.194 nan 8.210 nan 0.000 0.438 44 K N 6.432 126.794 120.400 -0.064 0.000 2.316 44 K HA 0.489 4.809 4.320 -0.000 0.000 0.267 44 K C -1.544 174.954 176.600 -0.170 0.000 1.025 44 K CA -0.669 55.463 56.287 -0.259 0.000 0.896 44 K CB 1.144 33.466 32.500 -0.297 0.000 1.124 44 K HN 0.399 nan 8.250 nan 0.000 0.451 45 L N 4.935 126.038 121.223 -0.201 0.000 2.294 45 L HA 0.392 4.732 4.340 -0.000 0.000 0.283 45 L C -1.315 175.448 176.870 -0.177 0.000 1.015 45 L CA -0.194 54.582 54.840 -0.107 0.000 0.831 45 L CB 1.272 43.307 42.059 -0.040 0.000 1.217 45 L HN 0.577 nan 8.230 nan 0.000 0.420 46 D N 6.345 126.666 120.400 -0.132 0.000 2.232 46 D HA 0.466 5.106 4.640 -0.000 0.000 0.242 46 D C -0.536 175.728 176.300 -0.060 0.000 1.093 46 D CA 0.064 53.985 54.000 -0.131 0.000 0.845 46 D CB 1.951 42.682 40.800 -0.113 0.000 1.124 46 D HN 0.439 nan 8.370 nan 0.000 0.467 47 L N 1.606 122.794 121.223 -0.059 0.000 2.354 47 L HA 0.516 4.856 4.340 -0.000 0.000 0.269 47 L C -0.120 176.855 176.870 0.175 0.000 1.005 47 L CA -0.974 53.895 54.840 0.047 0.000 0.819 47 L CB 2.030 44.061 42.059 -0.046 0.000 1.311 47 L HN 0.038 nan 8.230 nan 0.000 0.423 48 K N 2.210 122.784 120.400 0.289 0.000 2.443 48 K HA 0.673 4.993 4.320 -0.000 0.000 0.252 48 K C -1.828 174.930 176.600 0.264 0.000 0.933 48 K CA -0.394 56.048 56.287 0.259 0.000 0.792 48 K CB 1.832 34.400 32.500 0.113 0.000 1.185 48 K HN 0.368 nan 8.250 nan 0.000 0.425 49 L N 4.591 125.909 121.223 0.158 0.000 2.404 49 L HA 0.676 5.016 4.340 -0.000 0.000 0.272 49 L C 0.446 177.270 176.870 -0.076 0.000 0.980 49 L CA 1.065 55.803 54.840 -0.170 0.000 0.836 49 L CB 1.288 42.889 42.059 -0.763 0.000 1.238 49 L HN 0.858 nan 8.230 nan 0.000 0.408 50 G N 3.680 112.443 108.800 -0.061 0.000 2.574 50 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.301 50 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.301 50 G C 0.633 175.535 174.900 0.003 0.000 1.166 50 G CA 0.865 45.947 45.100 -0.030 0.000 0.971 50 G HN 1.536 nan 8.290 nan 0.000 0.542 51 S N 0.077 115.788 115.700 0.018 0.000 2.559 51 S HA 0.415 4.885 4.470 -0.000 0.000 0.226 51 S C 0.721 175.347 174.600 0.043 0.000 1.000 51 S CA 1.098 59.311 58.200 0.022 0.000 0.948 51 S CB 0.557 63.767 63.200 0.016 0.000 0.870 51 S HN 0.875 nan 8.310 nan 0.000 0.497 52 Q N 1.418 121.269 119.800 0.084 0.000 2.288 52 Q HA 0.354 4.694 4.340 -0.000 0.000 0.254 52 Q C -0.882 175.231 176.000 0.189 0.000 0.932 52 Q CA -0.030 55.865 55.803 0.153 0.000 0.902 52 Q CB 0.847 29.725 28.738 0.233 0.000 1.203 52 Q HN 0.572 nan 8.270 nan 0.000 0.415 53 E N 3.393 123.689 120.200 0.160 0.000 2.248 53 E HA 0.449 4.799 4.350 -0.000 0.000 0.267 53 E C -1.923 174.756 176.600 0.133 0.000 0.877 53 E CA -0.773 55.707 56.400 0.135 0.000 0.759 53 E CB 1.252 30.967 29.700 0.025 0.000 1.182 53 E HN 0.412 nan 8.360 nan 0.000 0.418 54 L N 3.462 124.697 121.223 0.019 0.000 2.381 54 L HA 0.398 4.738 4.340 -0.000 0.000 0.274 54 L C -1.087 175.678 176.870 -0.174 0.000 0.988 54 L CA -0.296 54.475 54.840 -0.116 0.000 0.824 54 L CB 1.829 43.630 42.059 -0.431 0.000 1.263 54 L HN 0.613 nan 8.230 nan 0.000 0.410 55 E N 4.978 125.096 120.200 -0.137 0.000 2.133 55 E HA 0.530 4.880 4.350 -0.000 0.000 0.274 55 E C -1.299 175.167 176.600 -0.223 0.000 0.930 55 E CA -0.395 55.861 56.400 -0.240 0.000 0.770 55 E CB 0.930 30.463 29.700 -0.278 0.000 1.104 55 E HN 0.535 nan 8.360 nan 0.000 0.403 56 I N 4.978 125.354 120.570 -0.323 0.000 2.389 56 I HA 0.305 4.475 4.170 -0.000 0.000 0.288 56 I C -0.834 175.131 176.117 -0.255 0.000 0.999 56 I CA -0.822 60.346 61.300 -0.219 0.000 1.129 56 I CB 1.026 38.877 38.000 -0.247 0.000 1.288 56 I HN 0.475 nan 8.210 nan 0.000 0.444 57 F N 6.522 126.483 119.950 0.018 0.000 2.404 57 F HA 0.522 5.049 4.527 -0.000 0.000 0.354 57 F C 0.206 176.160 175.800 0.255 0.000 1.122 57 F CA -0.481 57.598 58.000 0.133 0.000 1.080 57 F CB 1.157 40.266 39.000 0.181 0.000 1.131 57 F HN 0.199 nan 8.300 nan 0.000 0.471 58 I N 2.912 123.681 120.570 0.331 0.000 2.362 58 I HA 0.501 4.671 4.170 -0.000 0.000 0.289 58 I C -0.278 175.937 176.117 0.163 0.000 0.994 58 I CA -0.339 61.126 61.300 0.275 0.000 1.158 58 I CB 1.770 39.882 38.000 0.186 0.000 1.315 58 I HN 0.517 nan 8.210 nan 0.000 0.451 59 S N 3.306 119.057 115.700 0.085 0.000 2.542 59 S HA 0.181 4.651 4.470 -0.000 0.000 0.276 59 S C -0.272 174.194 174.600 -0.224 0.000 1.148 59 S CA -0.749 57.309 58.200 -0.237 0.000 0.886 59 S CB 1.293 64.077 63.200 -0.694 0.000 1.109 59 S HN 0.762 nan 8.310 nan 0.000 0.458 60 D N 2.481 122.781 120.400 -0.166 0.000 2.336 60 D HA 0.021 4.661 4.640 -0.000 0.000 0.229 60 D C 1.029 177.239 176.300 -0.149 0.000 1.061 60 D CA 0.369 54.310 54.000 -0.099 0.000 0.875 60 D CB 0.165 40.935 40.800 -0.050 0.000 0.904 60 D HN 0.418 nan 8.370 nan 0.000 0.525 61 Q N -0.368 119.235 119.800 -0.329 0.000 2.389 61 Q HA 0.070 4.410 4.340 -0.000 0.000 0.204 61 Q C -0.095 175.806 176.000 -0.164 0.000 0.944 61 Q CA 0.185 55.823 55.803 -0.275 0.000 0.908 61 Q CB -0.037 28.503 28.738 -0.330 0.000 1.002 61 Q HN 0.328 nan 8.270 nan 0.000 0.493 62 F N 3.190 123.147 119.950 0.012 0.000 2.467 62 F HA 0.228 4.755 4.527 0.000 0.000 0.362 62 F C -1.198 174.607 175.800 0.008 0.000 1.090 62 F CA -2.747 55.258 58.000 0.008 0.000 1.202 62 F CB -0.301 38.708 39.000 0.015 0.000 1.113 62 F HN -0.025 nan 8.300 nan 0.000 0.541 63 P HA 0.320 nan 4.420 nan 0.000 0.275 63 P C -0.769 176.588 177.300 0.094 0.000 1.266 63 P CA -0.605 62.559 63.100 0.106 0.000 0.793 63 P CB 0.614 32.357 31.700 0.072 0.000 1.074 64 A N 0.910 123.767 122.820 0.061 0.000 2.520 64 A HA 0.033 4.353 4.320 -0.000 0.000 0.235 64 A C 0.750 178.353 177.584 0.031 0.000 1.065 64 A CA -0.161 51.903 52.037 0.045 0.000 0.764 64 A CB -0.372 18.648 19.000 0.033 0.000 1.002 64 A HN 0.613 nan 8.150 nan 0.000 0.502 65 R N 2.210 122.723 120.500 0.021 0.000 2.458 65 R HA 0.186 4.526 4.340 -0.000 0.000 0.303 65 R C -2.292 174.010 176.300 0.004 0.000 1.013 65 R CA -0.986 55.117 56.100 0.004 0.000 1.026 65 R CB -0.124 30.179 30.300 0.005 0.000 0.948 65 R HN 0.468 nan 8.270 nan 0.000 0.417 66 P HA 0.007 nan 4.420 nan 0.000 0.266 66 P C -1.232 176.053 177.300 -0.026 0.000 1.195 66 P CA 0.158 63.255 63.100 -0.006 0.000 0.768 66 P CB 1.060 32.751 31.700 -0.014 0.000 0.838 67 S N 1.234 116.930 115.700 -0.008 0.000 2.579 67 S HA 0.505 4.975 4.470 -0.000 0.000 0.272 67 S C -1.224 173.382 174.600 0.010 0.000 1.141 67 S CA -0.866 57.282 58.200 -0.086 0.000 0.843 67 S CB 0.525 63.698 63.200 -0.045 0.000 1.122 67 S HN 0.355 nan 8.310 nan 0.000 0.468 68 Y N -0.447 119.841 120.300 -0.020 0.000 3.027 68 Y HA -0.102 4.447 4.550 -0.000 0.000 0.195 68 Y C -1.781 174.111 175.900 -0.013 0.000 1.381 68 Y CA 0.421 58.511 58.100 -0.018 0.000 1.015 68 Y CB -2.233 36.213 38.460 -0.023 0.000 1.329 68 Y HN 0.779 nan 8.280 nan 0.000 0.462 69 P HA 0.322 nan 4.420 nan 0.000 0.285 69 P C 0.022 177.270 177.300 -0.086 0.000 1.269 69 P CA -0.653 62.417 63.100 -0.050 0.000 0.844 69 P CB 1.262 32.949 31.700 -0.022 0.000 1.094 70 E N -0.143 119.974 120.200 -0.138 0.000 2.408 70 E HA 0.371 4.721 4.350 -0.000 0.000 0.259 70 E C 0.043 176.606 176.600 -0.063 0.000 1.110 70 E CA -0.360 55.977 56.400 -0.105 0.000 0.929 70 E CB 0.557 30.187 29.700 -0.116 0.000 0.971 70 E HN 0.569 nan 8.360 nan 0.000 0.438 71 A N 2.023 124.812 122.820 -0.051 0.000 2.269 71 A HA 0.419 4.739 4.320 -0.000 0.000 0.319 71 A C -0.196 177.361 177.584 -0.044 0.000 1.110 71 A CA -0.670 51.342 52.037 -0.040 0.000 0.847 71 A CB 0.395 19.374 19.000 -0.034 0.000 1.161 71 A HN 0.552 nan 8.150 nan 0.000 0.497 72 L N 0.944 122.143 121.223 -0.040 0.000 2.529 72 L HA 0.365 4.705 4.340 -0.000 0.000 0.287 72 L C 1.221 178.062 176.870 -0.049 0.000 1.241 72 L CA 1.566 56.380 54.840 -0.043 0.000 0.857 72 L CB -0.267 41.769 42.059 -0.038 0.000 1.113 72 L HN 1.298 nan 8.230 nan 0.000 0.504 73 G N 1.982 110.749 108.800 -0.055 0.000 2.342 73 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.220 73 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.220 73 G C -1.047 173.812 174.900 -0.068 0.000 1.243 73 G CA -1.000 44.064 45.100 -0.060 0.000 1.083 73 G HN 0.458 nan 8.290 nan 0.000 0.500 74 L N 1.142 122.323 121.223 -0.069 0.000 2.410 74 L HA 0.455 4.795 4.340 -0.000 0.000 0.273 74 L C 1.931 178.760 176.870 -0.070 0.000 1.152 74 L CA 0.048 54.843 54.840 -0.075 0.000 0.855 74 L CB 1.152 43.173 42.059 -0.064 0.000 1.129 74 L HN 0.768 nan 8.230 nan 0.000 0.463 75 R N 1.469 121.911 120.500 -0.098 0.000 2.102 75 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 75 R C -0.238 176.076 176.300 0.023 0.000 1.131 75 R CA 0.215 56.273 56.100 -0.071 0.000 1.054 75 R CB 0.442 30.664 30.300 -0.130 0.000 0.954 75 R HN 0.870 nan 8.270 nan 0.000 0.465 76 H N -1.692 117.390 119.070 0.021 0.000 2.990 76 H HA 0.498 5.054 4.556 -0.000 0.000 0.336 76 H C -1.937 173.386 175.328 -0.009 0.000 1.306 76 H CA -1.157 54.917 56.048 0.043 0.000 1.118 76 H CB 0.917 30.780 29.762 0.168 0.000 1.856 76 H HN 0.052 nan 8.280 nan 0.000 0.538 77 L N 1.187 122.531 121.223 0.202 0.000 2.362 77 L HA 0.900 5.240 4.340 -0.000 0.000 0.275 77 L C -0.956 175.847 176.870 -0.112 0.000 0.998 77 L CA -0.436 54.397 54.840 -0.011 0.000 0.820 77 L CB 1.533 43.509 42.059 -0.139 0.000 1.270 77 L HN 1.071 nan 8.230 nan 0.000 0.415 78 A N 4.207 126.924 122.820 -0.173 0.000 2.342 78 A HA 0.787 5.107 4.320 -0.000 0.000 0.323 78 A C -1.390 176.010 177.584 -0.306 0.000 1.125 78 A CA -0.362 51.564 52.037 -0.186 0.000 0.785 78 A CB 0.507 19.486 19.000 -0.035 0.000 1.221 78 A HN 0.536 nan 8.150 nan 0.000 0.463 79 F N 1.253 121.247 119.950 0.074 0.000 2.421 79 F HA 0.448 4.975 4.527 -0.000 0.000 0.337 79 F C 0.718 176.555 175.800 0.062 0.000 1.105 79 F CA -0.360 57.694 58.000 0.089 0.000 1.049 79 F CB 1.856 40.938 39.000 0.136 0.000 1.139 79 F HN 0.548 nan 8.300 nan 0.000 0.479 80 K N 3.391 123.918 120.400 0.210 0.000 2.297 80 K HA 0.559 4.879 4.320 -0.000 0.000 0.286 80 K C -0.942 175.726 176.600 0.114 0.000 1.053 80 K CA -0.437 55.928 56.287 0.131 0.000 0.940 80 K CB 0.753 33.296 32.500 0.070 0.000 1.019 80 K HN 0.591 nan 8.250 nan 0.000 0.475 81 V N 0.845 120.806 119.914 0.079 0.000 2.864 81 V HA 0.368 4.488 4.120 -0.000 0.000 0.314 81 V C 0.520 176.594 176.094 -0.033 0.000 1.073 81 V CA -0.548 61.766 62.300 0.023 0.000 0.956 81 V CB 1.844 33.679 31.823 0.021 0.000 1.023 81 V HN 0.923 nan 8.190 nan 0.000 0.435 82 E N 0.448 120.604 120.200 -0.073 0.000 2.060 82 E HA 0.096 4.446 4.350 -0.000 0.000 0.189 82 E C -0.155 176.169 176.600 -0.460 0.000 0.974 82 E CA 0.938 57.199 56.400 -0.231 0.000 0.808 82 E CB 0.095 29.706 29.700 -0.150 0.000 0.768 82 E HN 0.787 nan 8.360 nan 0.000 0.453 83 H N 0.010 119.069 119.070 -0.018 0.000 2.917 83 H HA 0.178 4.734 4.556 -0.000 0.000 0.279 83 H C 0.541 175.855 175.328 -0.024 0.000 1.211 83 H CA -0.203 55.833 56.048 -0.020 0.000 1.534 83 H CB 1.054 30.801 29.762 -0.025 0.000 1.581 83 H HN 0.080 nan 8.280 nan 0.000 0.510 84 I N 1.580 122.177 120.570 0.044 0.000 2.335 84 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 84 I C 1.580 177.711 176.117 0.023 0.000 1.129 84 I CA 1.485 62.795 61.300 0.018 0.000 1.402 84 I CB 0.411 38.405 38.000 -0.009 0.000 1.069 84 I HN 0.436 nan 8.210 nan 0.000 0.424 85 E N 0.803 121.024 120.200 0.035 0.000 2.085 85 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 85 E C 1.959 178.571 176.600 0.019 0.000 0.994 85 E CA 1.841 58.255 56.400 0.023 0.000 0.801 85 E CB -0.249 29.465 29.700 0.024 0.000 0.743 85 E HN 0.728 nan 8.360 nan 0.000 0.453 86 E N 0.393 120.609 120.200 0.026 0.000 2.106 86 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 86 E C 1.946 178.560 176.600 0.024 0.000 0.984 86 E CA 1.342 57.751 56.400 0.016 0.000 0.806 86 E CB -0.200 29.499 29.700 -0.002 0.000 0.750 86 E HN 0.100 nan 8.360 nan 0.000 0.458 87 V N 1.622 121.539 119.914 0.004 0.000 2.358 87 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 87 V C 2.484 178.577 176.094 -0.001 0.000 1.047 87 V CA 1.585 63.876 62.300 -0.015 0.000 1.035 87 V CB -0.498 31.288 31.823 -0.062 0.000 0.658 87 V HN 0.268 nan 8.190 nan 0.000 0.452 88 I N 0.730 121.289 120.570 -0.018 0.000 2.163 88 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 88 I C 2.712 178.813 176.117 -0.026 0.000 1.085 88 I CA 1.700 62.980 61.300 -0.032 0.000 1.347 88 I CB -0.600 37.396 38.000 -0.007 0.000 1.044 88 I HN 0.300 nan 8.210 nan 0.000 0.408 89 A N 0.642 123.463 122.820 0.002 0.000 1.883 89 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 89 A C 2.259 179.837 177.584 -0.011 0.000 1.186 89 A CA 1.732 53.767 52.037 -0.003 0.000 0.624 89 A CB -1.103 17.904 19.000 0.011 0.000 0.822 89 A HN 0.484 nan 8.150 nan 0.000 0.444 90 F N 0.696 120.579 119.950 -0.111 0.000 2.091 90 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 90 F C 1.897 177.598 175.800 -0.165 0.000 1.103 90 F CA 2.006 59.925 58.000 -0.134 0.000 1.228 90 F CB -0.335 38.573 39.000 -0.153 0.000 0.984 90 F HN 0.156 nan 8.300 nan 0.000 0.477 91 L N 0.208 121.277 121.223 -0.257 0.000 2.017 91 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 91 L C 2.274 178.961 176.870 -0.305 0.000 1.073 91 L CA 1.427 56.028 54.840 -0.399 0.000 0.745 91 L CB -0.949 40.887 42.059 -0.372 0.000 0.894 91 L HN 0.172 nan 8.230 nan 0.000 0.432 92 N N -0.060 118.530 118.700 -0.183 0.000 2.166 92 N HA -0.230 4.510 4.740 -0.000 0.000 0.186 92 N C 1.733 177.158 175.510 -0.142 0.000 1.019 92 N CA 1.158 54.140 53.050 -0.114 0.000 0.856 92 N CB -0.205 38.247 38.487 -0.059 0.000 0.993 92 N HN 0.405 nan 8.380 nan 0.000 0.426 93 E N 0.483 120.566 120.200 -0.195 0.000 2.150 93 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 93 E C 0.734 177.196 176.600 -0.231 0.000 0.985 93 E CA 0.733 57.020 56.400 -0.188 0.000 0.814 93 E CB 0.198 29.785 29.700 -0.188 0.000 0.752 93 E HN 0.274 nan 8.360 nan 0.000 0.466 94 Q N -0.743 118.846 119.800 -0.352 0.000 2.365 94 Q HA 0.066 4.406 4.340 -0.000 0.000 0.203 94 Q C 0.926 176.820 176.000 -0.177 0.000 0.929 94 Q CA 0.771 56.381 55.803 -0.321 0.000 0.948 94 Q CB 1.058 29.488 28.738 -0.513 0.000 1.043 94 Q HN 0.464 nan 8.270 nan 0.000 0.505 95 G N 1.424 110.149 108.800 -0.125 0.000 2.136 95 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.242 95 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.242 95 G C 0.094 174.996 174.900 0.004 0.000 0.989 95 G CA -0.104 44.969 45.100 -0.045 0.000 0.682 95 G HN 0.358 nan 8.290 nan 0.000 0.522 96 I N 1.490 122.045 120.570 -0.024 0.000 2.307 96 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 96 I C 0.629 176.796 176.117 0.083 0.000 1.021 96 I CA -0.630 60.717 61.300 0.077 0.000 1.224 96 I CB 0.953 38.977 38.000 0.040 0.000 1.376 96 I HN 0.120 nan 8.210 nan 0.000 0.470 97 E N 4.699 124.995 120.200 0.160 0.000 2.383 97 E HA 0.227 4.577 4.350 -0.000 0.000 0.264 97 E C -0.237 176.507 176.600 0.240 0.000 1.050 97 E CA -0.069 56.431 56.400 0.166 0.000 0.896 97 E CB 0.971 30.773 29.700 0.169 0.000 0.982 97 E HN 0.577 nan 8.360 nan 0.000 0.424 98 T N -0.509 114.158 114.554 0.188 0.000 2.876 98 T HA 0.316 4.666 4.350 -0.000 0.000 0.289 98 T C -0.099 174.729 174.700 0.213 0.000 1.014 98 T CA -1.088 61.144 62.100 0.219 0.000 0.986 98 T CB 1.535 70.480 68.868 0.128 0.000 1.021 98 T HN 0.280 nan 8.240 nan 0.000 0.458 99 E N 2.134 122.492 120.200 0.264 0.000 2.408 99 E HA 0.228 4.578 4.350 -0.000 0.000 0.259 99 E C -2.242 174.449 176.600 0.151 0.000 1.110 99 E CA -1.548 54.989 56.400 0.228 0.000 0.929 99 E CB 0.026 29.899 29.700 0.289 0.000 0.971 99 E HN 0.430 nan 8.360 nan 0.000 0.438 100 P HA -0.077 nan 4.420 nan 0.000 0.267 100 P C -0.576 176.769 177.300 0.074 0.000 1.200 100 P CA -0.164 62.984 63.100 0.081 0.000 0.772 100 P CB 0.332 32.072 31.700 0.067 0.000 0.855 101 L N 4.106 125.358 121.223 0.048 0.000 2.453 101 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 101 L C 0.955 177.836 176.870 0.019 0.000 1.182 101 L CA 0.785 55.641 54.840 0.027 0.000 0.858 101 L CB -0.360 41.706 42.059 0.012 0.000 1.120 101 L HN 0.507 nan 8.230 nan 0.000 0.474 102 R N 3.394 123.896 120.500 0.003 0.000 2.906 102 R HA 0.826 5.166 4.340 -0.000 0.000 0.258 102 R C -1.377 174.896 176.300 -0.044 0.000 1.156 102 R CA -0.782 55.313 56.100 -0.008 0.000 0.996 102 R CB 0.970 31.278 30.300 0.013 0.000 1.259 102 R HN 0.360 nan 8.270 nan 0.000 0.462 103 V N -1.570 118.315 119.914 -0.048 0.000 2.667 103 V HA 0.386 4.506 4.120 -0.000 0.000 0.308 103 V C -0.288 175.761 176.094 -0.075 0.000 1.048 103 V CA -0.986 61.270 62.300 -0.073 0.000 0.928 103 V CB 1.589 33.378 31.823 -0.057 0.000 1.004 103 V HN 0.717 nan 8.190 nan 0.000 0.444 104 D N 2.576 122.927 120.400 -0.082 0.000 2.458 104 D HA 0.074 4.714 4.640 -0.000 0.000 0.243 104 D C 0.884 177.129 176.300 -0.092 0.000 1.146 104 D CA 0.213 54.196 54.000 -0.029 0.000 0.877 104 D CB 1.396 42.243 40.800 0.079 0.000 1.176 104 D HN 0.694 nan 8.370 nan 0.000 0.461 105 D N 2.906 123.166 120.400 -0.233 0.000 2.158 105 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 105 D C 1.256 177.178 176.300 -0.630 0.000 0.995 105 D CA 1.302 54.961 54.000 -0.569 0.000 0.846 105 D CB -0.055 40.106 40.800 -1.065 0.000 0.941 105 D HN 0.485 nan 8.370 nan 0.000 0.456 106 F N -0.775 119.207 119.950 0.053 0.000 2.724 106 F HA 0.138 4.665 4.527 -0.000 0.000 0.306 106 F C 2.213 178.040 175.800 0.046 0.000 1.100 106 F CA 0.378 58.405 58.000 0.045 0.000 1.255 106 F CB 0.006 39.032 39.000 0.043 0.000 1.072 106 F HN -0.082 nan 8.300 nan 0.000 0.589 107 T N -4.279 110.379 114.554 0.173 0.000 2.969 107 T HA 0.416 4.766 4.350 -0.000 0.000 0.250 107 T C 1.862 176.606 174.700 0.073 0.000 1.021 107 T CA 0.682 62.862 62.100 0.134 0.000 1.003 107 T CB 0.324 69.294 68.868 0.170 0.000 1.040 107 T HN 0.340 nan 8.240 nan 0.000 0.492 108 G N 1.725 110.544 108.800 0.033 0.000 2.159 108 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.256 108 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.256 108 G C -0.047 174.844 174.900 -0.015 0.000 0.977 108 G CA 0.325 45.426 45.100 0.001 0.000 0.652 108 G HN 0.698 nan 8.290 nan 0.000 0.531 109 K N 0.548 120.937 120.400 -0.018 0.000 2.118 109 K HA 0.486 4.806 4.320 -0.000 0.000 0.267 109 K C 0.878 177.360 176.600 -0.195 0.000 0.991 109 K CA -0.609 55.634 56.287 -0.073 0.000 0.916 109 K CB 1.141 33.641 32.500 0.000 0.000 1.041 109 K HN 0.200 nan 8.250 nan 0.000 0.455 113 F N 1.888 121.843 119.950 0.008 0.000 2.563 113 F HA 0.806 5.333 4.527 -0.000 0.000 0.316 113 F C -0.124 175.628 175.800 -0.080 0.000 1.076 113 F CA -0.766 57.142 58.000 -0.152 0.000 0.921 113 F CB 1.729 40.512 39.000 -0.362 0.000 1.209 113 F HN 0.643 nan 8.300 nan 0.000 0.462 114 F N -0.178 119.651 119.950 -0.201 0.000 2.679 114 F HA 0.903 5.430 4.527 -0.000 0.000 0.341 114 F C -1.899 173.583 175.800 -0.530 0.000 1.095 114 F CA -1.672 56.227 58.000 -0.170 0.000 1.004 114 F CB 1.553 40.601 39.000 0.081 0.000 1.388 114 F HN 0.193 nan 8.300 nan 0.000 0.505 115 F N 0.396 120.478 119.950 0.220 0.000 2.578 115 F HA 0.309 4.836 4.527 -0.000 0.000 0.311 115 F C -0.315 175.442 175.800 -0.072 0.000 1.094 115 F CA -0.973 57.037 58.000 0.016 0.000 0.923 115 F CB 1.535 40.555 39.000 0.034 0.000 1.230 115 F HN 0.671 nan 8.300 nan 0.000 0.450 116 D N 2.469 122.773 120.400 -0.160 0.000 2.398 116 D HA 0.185 4.825 4.640 -0.000 0.000 0.247 116 D C -2.093 173.920 176.300 -0.478 0.000 1.227 116 D CA -1.862 51.649 54.000 -0.814 0.000 0.980 116 D CB 0.635 41.084 40.800 -0.585 0.000 1.106 116 D HN 0.180 nan 8.370 nan 0.000 0.493 117 P HA -0.055 nan 4.420 nan 0.000 0.221 117 P C 0.137 177.388 177.300 -0.081 0.000 1.145 117 P CA 1.097 64.067 63.100 -0.217 0.000 0.795 117 P CB 0.160 31.772 31.700 -0.147 0.000 0.775 118 D N -2.002 118.362 120.400 -0.061 0.000 2.368 118 D HA 0.178 4.818 4.640 -0.000 0.000 0.218 118 D C 1.288 177.595 176.300 0.012 0.000 1.112 118 D CA 0.415 54.416 54.000 0.001 0.000 0.834 118 D CB -0.019 40.801 40.800 0.034 0.000 0.953 118 D HN 0.095 nan 8.370 nan 0.000 0.505 119 G N 1.595 110.406 108.800 0.019 0.000 2.136 119 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.242 119 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.242 119 G C 0.191 175.203 174.900 0.187 0.000 0.989 119 G CA -0.071 45.074 45.100 0.074 0.000 0.682 119 G HN 0.327 nan 8.290 nan 0.000 0.522 120 L N 2.071 123.374 121.223 0.133 0.000 2.477 120 L HA 0.542 4.882 4.340 -0.000 0.000 0.272 120 L C -1.800 175.167 176.870 0.161 0.000 1.157 120 L CA -2.010 52.908 54.840 0.131 0.000 0.889 120 L CB 0.258 42.369 42.059 0.086 0.000 1.158 120 L HN -0.047 nan 8.230 nan 0.000 0.473 121 P HA 0.219 nan 4.420 nan 0.000 0.271 121 P C -1.200 176.064 177.300 -0.059 0.000 1.220 121 P CA 0.175 63.245 63.100 -0.050 0.000 0.768 121 P CB 0.543 32.261 31.700 0.029 0.000 0.848 122 L N 2.538 123.551 121.223 -0.349 0.000 2.376 122 L HA 0.438 4.778 4.340 -0.000 0.000 0.275 122 L C 0.514 177.117 176.870 -0.445 0.000 0.987 122 L CA -0.614 53.981 54.840 -0.409 0.000 0.828 122 L CB 2.024 43.607 42.059 -0.795 0.000 1.249 122 L HN 0.321 nan 8.230 nan 0.000 0.409 123 E N 3.594 123.570 120.200 -0.373 0.000 2.242 123 E HA 0.568 4.918 4.350 -0.000 0.000 0.275 123 E C -1.380 175.177 176.600 -0.072 0.000 1.002 123 E CA -0.686 55.318 56.400 -0.660 0.000 0.841 123 E CB 1.522 30.606 29.700 -1.026 0.000 1.109 123 E HN 0.476 nan 8.360 nan 0.000 0.394 124 L N 3.921 125.115 121.223 -0.048 0.000 2.307 124 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 124 L C -0.240 176.641 176.870 0.017 0.000 1.023 124 L CA -0.722 54.180 54.840 0.103 0.000 0.810 124 L CB 1.375 43.501 42.059 0.112 0.000 1.231 124 L HN 0.484 nan 8.230 nan 0.000 0.423 125 H N 3.258 122.317 119.070 -0.019 0.000 2.877 125 H HA 0.366 4.922 4.556 -0.000 0.000 0.347 125 H C -0.934 174.385 175.328 -0.015 0.000 1.042 125 H CA -0.458 55.567 56.048 -0.039 0.000 1.276 125 H CB 2.119 31.853 29.762 -0.047 0.000 1.681 125 H HN 0.677 nan 8.280 nan 0.000 0.521 126 E N 0.000 120.234 120.200 0.056 0.000 2.725 126 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 126 E CA 0.000 56.443 56.400 0.072 0.000 0.976 126 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440